Information card for entry 8105427

Structure parameters

• Formula: C31 H48 O5
• Calculated formula: C31 H48 O5
• SMILES: O=C(O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@@H]3O[C@@H]([C@H]([C@H]23)C)CC[C@H](COC(=O)C)C)C)C1)C)C
• Title of publication: The crystal structure of (6aR,6bS,8aS,8bR,9S,11aS,12aS,12bS)-10-(4-acetoxy-3-methylbutyl)-6a,8a,9-trimethyl-3,4,5,6,6a,6b,7,8,8a,8b,9,10,11a,12,12a,12b-hexadecahydro-1H-naphtho[2′,1′:4,5]indeno[2,1-b]furan-4-yl acetate, C31H48O5
• Authors of publication: Mou, Xiao-Dong; Wang, Hui-Yun; Sun, Ke-Wei; Luan, Ming-Zhu; Meng, Qing-Guo
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 5
• Pages of publication: 1223 - 1225
• a: 11.0421 ± 0.0003 Å
• b: 6.4971 ± 0.00016 Å
• c: 20.4687 ± 0.0004 Å
• α: 90°
• β: 97.922 ± 0.002°
• γ: 90°
• Cell volume: 1454.44 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No